4-(1H-imidazol-4-yl)aniline hydrochloride

• ChemBase ID: 249598
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: n1c(c2ccc(N)cc2)c[nH]c1.Cl
• Canonical SMILES: Nc1ccc(cc1)c1nc[nH]c1.Cl
• InChI: InChI=1S/C9H9N3.ClH/c10-8-3-1-7(2-4-8)9-5-11-6-12-9;/h1-6H,10H2,(H,11,12);1H
• InChIKey: ZTABUOFHCKGQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-4-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(1H-imidazol-4-yl)aniline hydrochloride
• Synonyms: 4-(1H-imidazol-4-yl)aniline hydrochloride

Database IDs

• CAS Number: 29528-28-7
• MDL Number: MFCD08447174
• PubChem SID: 164305508
• PubChem CID: 16252163

CALCULATED PROPERTIES

• Acid pKa: 13.938726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.572918
• LogD (pH = 7.4): 1.045352
• Log P: 1.0589255
• Molar Refractivity: 48.4774 cm^3
• Polarizability: 19.27299 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.02

Product Information

• Purity: 95%
• Salt Data: HCl